3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium

C22H31N4O2S+ — CID 7005313

IUPAC3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium
SMILESCCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCC[NH+](C)C
InChIInChI=1S/C22H30N4O2S/c1-6-8-17-24-18-15-11-14-13-28-22(2,3)12-16(14)23-20(15)29-19(18)21(27)26(17)10-7-9-25(4)5/h11H,6-10,12-13H2,1-5H3/p+1
InChIKeyILGUWFQCSZJWTG-UHFFFAOYSA-O
MW415.58 g/mol
LogP2.34
Rot. Bonds6

About 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium

3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium (PubChem CID 7005313) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium.

Molecular Properties

Compound Name3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium
PubChem CID7005313
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium
SMILESCCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCC[NH+](C)C
InChIInChI=1S/C22H30N4O2S/c1-6-8-17-24-18-15-11-14-13-28-22(2,3)12-16(14)23-20(15)29-19(18)21(27)26(17)10-7-9-25(4)5/h11H,6-10,12-13H2,1-5H3/p+1
InChIKeyILGUWFQCSZJWTG-UHFFFAOYSA-O
XLogP2.34
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
5,5,13-trimethyl-N,N-dipropyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 3142715
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959
15-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 7441184
N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 712872
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115
14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655022
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
CID 1390988
4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
CID 156739206
5,5-dimethyl-14-propyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 936876
14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4891042
(5R)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39335500

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium?
The IUPAC name of 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium (CID 7005313) is 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium.
What is the SMILES notation for 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium?
The canonical SMILES for 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium is CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCC[NH+](C)C.
What is the InChIKey of 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium?
The InChIKey is ILGUWFQCSZJWTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-6-8-17-24-18-15-11-14-13-28-22(2,3)12-16(14)23-20(15)29-19(18)21(27)26(17)10-7-9-25(4)5/h11H,6-10,12-13H2,1-5H3/p+1.
What are the key properties of 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium?
3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium has a molecular weight of 415.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium is sourced from PubChem (CID 7005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).